2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol

C28H35F3N6O — CID 166885814

IUPAC2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N[C@@H]3CN(CCCF)CC34CC4)cn2)N1CC(F)(F)CO
InChIInChI=1S/C28H35F3N6O/c1-18-11-21-20(4-6-23-22(21)13-33-35-23)26(37(18)16-28(30,31)17-38)24-5-3-19(12-32-24)34-25-14-36(10-2-9-29)15-27(25)7-8-27/h3-6,12-13,18,25-26,34,38H,2,7-11,14-17H2,1H3,(H,33,35)/t18-,25-,26+/m1/s1
InChIKeyDMFGAZFGHGRCQZ-IHMJZKOGSA-N
MW528.62 g/mol
LogP4.16
Rot. Bonds9

About 2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol

2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol (PubChem CID 166885814) has the molecular formula C28H35F3N6O and a molecular weight of 528.62 g/mol. Its IUPAC name is 2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
PubChem CID166885814
Molecular FormulaC28H35F3N6O
Molecular Weight528.62 g/mol
Exact Mass528.28
IUPAC Name2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N[C@@H]3CN(CCCF)CC34CC4)cn2)N1CC(F)(F)CO
InChIInChI=1S/C28H35F3N6O/c1-18-11-21-20(4-6-23-22(21)13-33-35-23)26(37(18)16-28(30,31)17-38)24-5-3-19(12-32-24)34-25-14-36(10-2-9-29)15-27(25)7-8-27/h3-6,12-13,18,25-26,34,38H,2,7-11,14-17H2,1H3,(H,33,35)/t18-,25-,26+/m1/s1
InChIKeyDMFGAZFGHGRCQZ-IHMJZKOGSA-N
XLogP4.16
TPSA80.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol with MolForge

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Related Compounds

CID 134453496
CID 134453496
CID 134453448
CID 134453448
CID 134453497
CID 134453497
CID 134453532
CID 134453532
CID 134453535
CID 134453535
CID 134453542
CID 134453542
CID 134453552
CID 134453552
CID 134453564
CID 134453564
CID 134453567
CID 134453567
CID 134453570
CID 134453570
CID 134453571
CID 134453571
CID 134453572
CID 134453572

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol (CID 166885814) is 2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N[C@@H]3CN(CCCF)CC34CC4)cn2)N1CC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol?
The InChIKey is DMFGAZFGHGRCQZ-IHMJZKOGSA-N. The full InChI is InChI=1S/C28H35F3N6O/c1-18-11-21-20(4-6-23-22(21)13-33-35-23)26(37(18)16-28(30,31)17-38)24-5-3-19(12-32-24)34-25-14-36(10-2-9-29)15-27(25)7-8-27/h3-6,12-13,18,25-26,34,38H,2,7-11,14-17H2,1H3,(H,33,35)/t18-,25-,26+/m1/s1.
What are the key properties of 2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol?
2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol has a molecular weight of 528.62 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(6S,8R)-6-[5-[[(7S)-5-(3-fluoropropyl)-5-azaspiro[2.4]heptan-7-yl]amino]-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol is sourced from PubChem (CID 166885814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).